9893924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 35 17 17 16 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 17 17 18 18 19 19 19 21 22 22 23 23 24 24 25 26 26 27 27 28 30 30 32 31 25 29 20 11 13 15 14 20 47 18 20 48 15 30 21 32 53 28 32 12 33 34 14 35 36 16 37 38 39 40 22 23 24 18 19 41 42 43 44 21 45 46 28 27 49 25 50 26 51 29 29 52 31 54 55 31 56 57 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -0.914 6.3177 8.4764 -4.2003 1.9991 -1.553 -2.4076 0.9672 -6.6591 -8.0347 1.8486 0.3921 2.872 -0.174 1.3207 4.2674 -3.7187 -3.398 -4.7462 -2.6697 -6.0704 1.0541 4.6319 5.1977 5.9269 6.4925 0.3814 -6.9377 6.8571 0.3149 0.0013 -7.8356 2.4551 2.2278 -0.2515 0.3286 2.4888 2.896 0.3807 -0.0596 -2.7976 -4.0792 -2.9661 -4.2927 -4.3591 -4.9029 -1.734 -1.445 1.3565 3.9049 4.9277 7.2047 -6.2937 0.164 -6.8306 0.0452 -8.4953 4.2546 2.7064 0.6614 -3.2616 -0.959 -3.3995 -1.2554 0.9519 1.4931 0.0058 -2.0324 -2.4871 -1.1671 -3.0089 0.2579 -0.695 0.538 -0.2121 1.6561 -2.5856 1.1061 0.673 0.6235 -1.5761 1.061 -1.1384 1.8777 0.1876 0.18 2.118 2.62 0.806 -2.8987 -1.7521 -1.6882 -3.2893 -0.6692 -2.2308 -3.9059 -2.2878 0.9763 -0.1644 0.4847 -0.6376 2.3848 2.1899 -4.3764 -0.9434 0.1291 1.3074 -2.6061 -1.8386 2.1636 2.2267 -0.3525 2.6477 0.9335 -0.8759 1.0333 -0.2441 -0.0253 -0.1753 -0.0034 0.4193 0.7736 1.1773 0.2676 -1.1289 -1.2159 0.9811 0.1034 -0.3314 0.6802 -0.6753 0.6137 -0.4621 0.1416 0.0065 -1.6263 0.9527 0.1288 0.6741 -0.15 -1.7981 -0.5368 0.1226 0.5672 -0.6856 1.2913 -0.8346 -2.118 -1.5999 -1.9632 1.8811 1.2539 0.4027 0.9176 -1.0781 -1.4369 1.3417 1.0751 0.2602 -1.4068 -0.2138 0.4513 -2.513 1.3849 -0.0876 -0.5795 1.8405 -2.8041 -1.4664 1.4758 2.1377 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096F82400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.0235 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.786 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260268542559251819 10006869 2 18263630789356836970 10816530 90 18188505643924096620 10939801 23 18260830393164588344 11646440 116 18337398154077345785 12838862 33 18336812131411832629 13383665 225 18261690246508590604 13402501 40 18410853227188279583 14394314 77 18409167706022992465 14849402 71 18272650190582381641 15131766 46 15838986824699589288 15444296 121 18042128820064204962 15840311 113 18334577966697273164 15849732 13 18260548913950633813 16110190 28 18334295405019769021 16112460 7 18343025479973427361 18608769 82 18412546535757899019 21033648 29 17987784332553473794 21133410 90 17488743510224468417 21298829 104 18271531901641819905 21792938 79 14780409997234370014 24771293 8 18342178835151532917 4093350 32 16988565654468959814 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 642.19 21.23 4.17 1.23 3.69 0.15 0.2 5.39 -6.41 1.9 0.79 0.09 0.42 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1299.343 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.7 Conformer RMSD 7 2009.12.11 1.8 Diverse Conformer ID List 6 2012.02.08 1 70 61 82 83 48 105 45 74 79 98 94 36 81 24 113 66 115 39 108 104 111 75 107 37 27 102 112 95 56 88 30 77 97 85 114 92 6 101 34 67 35 72 80 28 69 64 86 44 23 91 89 62 59 46 109 22 49 117 68 58 84 26 60 87 4 93 2 18 16 50 110 54 96 40 47 55 15 5 19 21 41 103 106 52 71 63 10 73 57 100 17 90 7 118 76 99 53 13 33 25 116 32 43 9 65 42 51 11 8 38 20 29 3 31 78 12 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.11 10 -0.57 11 0.37 13 0.51 14 0.3 15 0.41 16 -0.14 18 0.3 19 0.18 2 -0.18 20 0.5 21 -0.33 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 -0.15 27 -0.15 28 0.08 29 0.18 3 -0.18 30 0.16 31 0.11 32 0.04 4 -0.38 47 0.37 48 0.37 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.27 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 7 -0.73 8 -0.62 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 4 acceptor 1 6 donor 1 7 donor 1 9 donor 3 5 8 15 cation 3 9 10 32 cation 5 9 10 21 28 32 rings 6 16 23 24 25 26 29 rings 6 8 15 22 27 30 31 rings 32 0 0 0 0 0 0 0 1 6